Crystallography Open Database

Information card for entry 7226797

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Coordinates	7226797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 N3
Calculated formula	C28 H27 N3
SMILES	N1(N=C2/C(=C/c3ccccc3)[C@@H]3N(C)[C@H]([C@H]2[C@@H]1c1ccccc1)CC3)c1ccccc1.N1(N=C2/C(=C/c3ccccc3)[C@H]3N(C)[C@@H]([C@@H]2[C@H]1c1ccccc1)CC3)c1ccccc1
Title of publication	Rational design, synthesis and 2D-QSAR studies of antiproliferative tropane-based compounds
Authors of publication	Girgis, AS; Ismail, Nasser Saad; George, Riham F.; Serya, Rabah; Baselious, Fady N.; El-Manawaty, May; Shalaby, ElSayed M.
Journal of publication	RSC Adv.
Year of publication	2016
a	6.0216 ± 0.0001 Å
b	18.9648 ± 0.0004 Å
c	19.659 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2245.03 ± 0.08 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.1819
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for all reflections	0.1017
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187332 (current)	2016-10-14	cif/ Adding structures of 7226797 via cif-deposit CGI script.	7226797.cif